1,2,5-triisocyanato-3,4-dimethylbenzene

C11H7N3O3 — CID 87556627

IUPAC1,2,5-triisocyanato-3,4-dimethylbenzene
SMILESCc1c(N=C=O)cc(N=C=O)c(N=C=O)c1C
InChIInChI=1S/C11H7N3O3/c1-7-8(2)11(14-6-17)10(13-5-16)3-9(7)12-4-15/h3H,1-2H3
InChIKeyIQNGNYIKNMWGGH-UHFFFAOYSA-N
MW229.19 g/mol
LogP2.21
Rot. Bonds3

About 1,2,5-triisocyanato-3,4-dimethylbenzene

1,2,5-triisocyanato-3,4-dimethylbenzene (PubChem CID 87556627) has the molecular formula C11H7N3O3 and a molecular weight of 229.19 g/mol. Its IUPAC name is 1,2,5-triisocyanato-3,4-dimethylbenzene.

Molecular Properties

Compound Name1,2,5-triisocyanato-3,4-dimethylbenzene
PubChem CID87556627
Molecular FormulaC11H7N3O3
Molecular Weight229.19 g/mol
Exact Mass229.05
IUPAC Name1,2,5-triisocyanato-3,4-dimethylbenzene
SMILESCc1c(N=C=O)cc(N=C=O)c(N=C=O)c1C
InChIInChI=1S/C11H7N3O3/c1-7-8(2)11(14-6-17)10(13-5-16)3-9(7)12-4-15/h3H,1-2H3
InChIKeyIQNGNYIKNMWGGH-UHFFFAOYSA-N
XLogP2.21
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-triisocyanato-3,4-dimethylbenzene?
The IUPAC name of 1,2,5-triisocyanato-3,4-dimethylbenzene (CID 87556627) is 1,2,5-triisocyanato-3,4-dimethylbenzene.
What is the SMILES notation for 1,2,5-triisocyanato-3,4-dimethylbenzene?
The canonical SMILES for 1,2,5-triisocyanato-3,4-dimethylbenzene is Cc1c(N=C=O)cc(N=C=O)c(N=C=O)c1C.
What is the InChIKey of 1,2,5-triisocyanato-3,4-dimethylbenzene?
The InChIKey is IQNGNYIKNMWGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c1-7-8(2)11(14-6-17)10(13-5-16)3-9(7)12-4-15/h3H,1-2H3.
What are the key properties of 1,2,5-triisocyanato-3,4-dimethylbenzene?
1,2,5-triisocyanato-3,4-dimethylbenzene has a molecular weight of 229.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-triisocyanato-3,4-dimethylbenzene is sourced from PubChem (CID 87556627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).